ID: ALA2093826
Chembl Id: CHEMBL2093826
Cas Number: 886917-44-8
PubChem CID: 7578541
Max Phase: Preclinical
Molecular Formula: C15H13N3O2S2
Molecular Weight: 331.42
Molecule Type: Small molecule
Associated Items:
Synonyms: TDR82433 | 886917-44-8|2-(ethylthio)-N-(5-(thiophen-2-yl)-1,3,4-oxadiazol-2-yl)benzamide|2-(ethylsulfanyl)-N-[5-(thiophen-2-yl)-1,3,4-oxadiazol-2-yl]benzamide|CHEMBL2093826|TDR82433|2-ethylsulfanyl-N-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)benzamide|AKOS024666583|F2646-0224
Canonical SMILES: CCSc1ccccc1C(=O)Nc1nnc(-c2cccs2)o1
Standard InChI: InChI=1S/C15H13N3O2S2/c1-2-21-11-7-4-3-6-10(11)13(19)16-15-18-17-14(20-15)12-8-5-9-22-12/h3-9H,2H2,1H3,(H,16,18,19)
Standard InChI Key: KTWJEBYDHITNSB-UHFFFAOYSA-N
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| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 331.42 | Molecular Weight (Monoisotopic): 331.0449 | AlogP: 4.16 | #Rotatable Bonds: 5 |
| Polar Surface Area: 68.02 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.21 | CX Basic pKa: | CX LogP: 3.41 | CX LogD: 3.41 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.71 | Np Likeness Score: -2.83 |
| 1. Solomon Nwaka, Dominique Besson, Bernadette Ramirez, Louis Maes, An Matheeussen, Quentin Bickle, Nuha R. Mansour, Fouad Yousif, Simon Townson, Suzanne Gokool, Fidelis Cho-Ngwa, Moses Samje, Shailja Misra-Bhattacharya, P. K. Murthy, Foluke Fakorede, Jean-Marc Paris, Clive Yeates, Robert Ridley, Wesley C. Van Voorhis, Timothy Geary. WHO-TDR NTD Screening, [10.6019/CHEMBL2093137] |
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